Gaussian 16 GINC-MOLSCI-D140-83 FOO I-TS-cyclohexyne ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 44 44 248 (5D, 7F) def2SVP 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,maxstep=2,notrust,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;5;6;9;10;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8305,.0851,-.0793;-1.3507,-1.2999,.1218;-1.4912,1.1541,-.1947;-2.8653,-1.2474,-.1959;-.8529,-2.0434,-.5209;-1.1757,-1.6209,1.1639;-2.9675,1.3254,-.202;-3.561,.0045,.3564;-2.9935,-1.2719,-1.2917;-3.3559,-2.1511,.1993;-3.3078,2.1821,.4012;-3.3223,1.509,-1.2308;-3.4643,.0144,1.4555;-4.6393,-.0391,.1336;1.3423,.1264,-.0037;1.9542,.6741,1.2726;1.9868,-1.247,-.2915;2.0271,1.1595,-.8717;3.0137,.7176,.1902;1.546,1.6489,1.5649;2.0936,-.0052,2.1223;3.4356,-.7323,-.1258;1.7419,-1.6156,-1.2974;1.6855,-2.009,.4408;1.6149,2.1683,-.7429;2.2308,.9114,-1.9201;3.9907,-1.1974,.7002;4.0476,-.8013,-1.0354; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-166601.inp" -scrdir="/home/foo/scratch/" cpu=64-127 mem=512GB chk=I-TS-cyclohexyne.chk #p opt=(calcall,ts,noeigen,gdiis,maxstep=2,notrust,tight) freq uwb97xd 1/5=1,7=10,8=2,9=1,10=4,11=1,18=20,19=11,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,8=2,9=1,10=4,11=1,18=20,19=11,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,8=2,9=1,10=4,11=1,18=20,19=11,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 I-TS-cyclohexyne 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 22 22 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 22 23 24 19 25 26 22 27 28 1.4931 1.262 2.1745 1.5484 1.1017 1.1043 1.4862 1.535 1.1035 1.1016 1.552 1.1016 1.1036 1.1035 1.1019 1.5177 1.5442 1.5131 1.7835 1.5153 1.0966 1.0968 1.5464 1.0989 1.0989 1.5153 1.0973 1.0965 1.5428 1.0985 1.0985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 17 17 15 15 19 19 20 15 15 15 22 22 23 15 15 19 19 25 15 16 16 18 17 17 17 19 19 27 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 25 26 26 22 18 22 22 19 27 28 27 28 28 127.999 111.1681 120.6785 106.361 112.9536 109.965 110.1955 111.0096 106.423 128.1829 113.4014 108.4565 109.5224 108.8284 109.764 106.6342 106.2565 113.1899 110.0626 110.2897 110.7313 106.3704 113.0398 109.026 109.7849 108.4958 109.5838 106.7027 116.038 113.1834 116.4415 161.1767 108.0216 93.0667 108.1475 85.6372 113.2572 118.6374 115.1621 118.8419 113.0421 94.3034 112.0782 112.2133 114.7407 114.6 108.4382 112.9739 118.5567 115.4956 118.8853 112.9572 85.5517 93.0758 108.0882 107.9744 94.5075 114.3959 114.3496 112.4637 112.3944 108.3326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 17 17 18 18 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 17 20 20 21 21 15 15 15 23 23 23 24 24 24 25 25 26 26 15 15 15 16 16 16 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 22 22 22 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 22 18 22 18 22 19 27 28 19 27 28 19 27 28 16 22 16 22 17 27 28 17 27 28 17 27 28 14.1894 135.1914 -106.0888 -170.3616 -49.3595 69.3603 -1.9497 -177.0143 -104.052 21.666 147.9213 -157.3112 71.7788 -162.5032 -36.2478 18.5196 -41.2527 79.7559 -164.2343 -164.0085 -42.9999 73.0099 78.3478 -160.6436 -44.6338 15.6375 136.8273 -104.2991 59.6473 -61.1038 -177.6636 -61.1516 178.0972 61.5374 -177.5043 61.7446 -54.8152 -42.4338 78.6182 -165.2348 -165.4666 -44.4146 71.7324 77.0672 -161.8808 -45.7337 -51.029 85.0332 -179.3228 -43.2606 70.469 -153.4689 -179.7738 61.3167 -60.9803 -49.8707 -168.7802 68.9228 49.6753 -69.2343 168.4687 -0.1047 -119.0143 118.6887 50.2063 -85.277 -70.9649 153.5517 178.9388 43.4555 179.162 0.105 -68.06 -178.0987 153.1431 43.1043 0.1211 117.2899 -116.9536 116.8458 -125.9854 -0.2289 -116.7139 0.4549 126.2114 67.619 177.759 -153.214 -43.074 -0.1049 -118.8513 118.5676 49.7326 -69.0139 168.4051 -49.7825 -168.529 68.8899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 260 A 248 A 412 260 670.7581296106 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 74 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00988 0.00059 0.00315 0.00337 0.00339 0.00402 0.00470 0.00674 0.00997 0.01820 0.02379 0.02503 0.02568 0.02784 0.03002 0.03031 0.03428 0.03434 0.03818 0.03833 0.03847 0.03923 0.04024 0.04288 0.04396 0.04513 0.04708 0.05053 0.05202 0.05430 0.05528 0.05547 0.06140 0.06268 0.06706 0.06786 0.06931 0.07145 0.07242 0.07537 0.08386 0.08885 0.09705 0.10301 0.10352 0.10681 0.14413 0.14470 0.16617 0.19133 0.20143 0.22314 0.24176 0.24505 0.25125 0.25953 0.27200 0.28301 0.30058 0.31654 0.32908 0.33333 0.33397 0.33474 0.33656 0.33816 0.34030 0.34370 0.34399 0.34621 0.34672 0.34843 0.34949 0.35119 0.35138 0.35859 0.35990 0.88869 R3 A31 A29 D67 A32 1 0.94169 -0.07764 -0.07484 0.07067 -0.07030 R19 D51 A17 D48 A2 1 2 0.00000830 0.00000000 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.77767 2.33977 4.35689 2.95105 2.08174 2.08542 2.83378 2.90706 2.08464 2.08183 2.93407 2.08198 2.08571 2.08597 2.08376 2.85833 2.92587 2.85566 3.07174 2.80995 2.07334 2.06858 2.91757 2.07622 2.07620 2.80998 2.07421 2.06846 2.91859 2.07531 2.07525 2.40109 1.80954 2.06823 1.78350 1.99856 1.94421 1.92486 1.94348 1.87008 2.12388 1.98998 1.88540 1.90409 1.90001 1.91616 1.86381 1.87047 1.98211 1.90621 1.92573 1.93099 1.84900 1.98444 1.89903 1.90595 1.89209 1.91896 1.85906 1.82150 2.19324 1.82210 2.55310 1.94062 1.66979 1.94147 1.53684 1.97272 2.06809 2.04874 2.06893 2.00435 1.60265 1.96669 1.96741 2.01234 2.01333 1.89055 1.96978 2.06799 2.05137 2.06903 2.00402 1.55200 1.70714 1.95749 1.95755 1.59169 2.01423 2.01385 1.97048 1.97021 1.89152 0.24495 2.32588 -1.83186 -3.00439 -0.92346 1.20198 -0.06601 -3.08842 -2.15218 0.11706 2.38829 -3.02257 0.90676 -3.10719 -0.83595 0.03637 -0.67513 1.43926 -2.82409 -2.80724 -0.69285 1.32699 1.40220 -2.76660 -0.74676 0.29917 2.43048 -1.79334 1.02043 -1.09000 -3.11265 -1.08582 3.08693 1.06428 -3.12037 1.05238 -0.97027 -0.75064 1.36368 -2.89361 -2.91680 -0.80248 1.22342 1.32596 -2.84291 -0.81701 -0.67225 1.74676 -3.08322 -0.66421 1.18587 -2.67830 -3.14074 1.07473 -1.07173 -0.91931 -2.98703 1.14969 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.77767 2.33977 4.35685 2.95105 2.08174 2.08542 2.83378 2.90706 2.08464 2.08183 2.93407 2.08198 2.08571 2.08597 2.08376 2.85833 2.92587 2.85567 3.07174 2.80995 2.07334 2.06858 2.91757 2.07622 2.07620 2.80998 2.07421 2.06846 2.91859 2.07531 2.07525 2.40109 1.80954 2.06822 1.78350 1.99856 1.94421 1.92486 1.94348 1.87008 2.12387 1.98998 1.88540 1.90409 1.90001 1.91616 1.86381 1.87047 1.98211 1.90621 1.92573 1.93099 1.84900 1.98444 1.89903 1.90595 1.89209 1.91896 1.85906 1.82151 2.19324 1.82210 2.55310 1.94062 1.66979 1.94147 1.53684 1.97272 2.06809 2.04874 2.06893 2.00435 1.60266 1.96669 1.96741 2.01234 2.01333 1.89055 1.96978 2.06799 2.05137 2.06903 2.00402 1.55200 1.70714 1.95749 1.95755 1.59169 2.01423 2.01385 1.97048 1.97021 1.89152 0.24495 2.32588 -1.83186 -3.00439 -0.92346 1.20198 -0.06601 -3.08842 -2.15218 0.11706 2.38829 -3.02257 0.90677 -3.10718 -0.83595 0.03637 -0.67513 1.43926 -2.82409 -2.80724 -0.69285 1.32699 1.40220 -2.76660 -0.74676 0.29917 2.43048 -1.79334 1.02043 -1.09000 -3.11265 -1.08582 3.08693 1.06428 -3.12037 1.05238 -0.97027 -0.75064 1.36368 -2.89362 -2.91680 -0.80248 1.22342 1.32596 -2.84291 -0.81702 -0.67225 1.74676 -3.08322 -0.66421 1.18587 -2.67830 -3.14074 1.07473 -1.07173 -0.91931 -2.98703 1.14970 0.91905 -1.14867 2.98805 -0.00023 -2.06795 2.06877 0.66737 -1.74715 -1.19024 2.67843 3.07955 0.66503 3.14023 0.00023 -1.05391 -3.11052 2.69656 0.63995 0.00025 2.02754 -2.02665 2.02868 -2.22721 0.00178 -2.02926 -0.00196 2.22703 1.04920 3.10577 -2.69730 -0.64073 -0.00023 -2.06563 2.06467 0.95090 -1.11450 3.01580 -0.95017 -3.01556 1.11473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000040 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.144567e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 22 22 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 22 23 24 19 25 26 22 27 28 1.4699 1.2382 2.3056 1.5616 1.1016 1.1036 1.4996 1.5383 1.1031 1.1017 1.5526 1.1017 1.1037 1.1038 1.1027 1.5126 1.5483 1.5112 1.6255 1.487 1.0972 1.0946 1.5439 1.0987 1.0987 1.487 1.0976 1.0946 1.5445 1.0982 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 17 17 15 15 19 19 20 15 15 15 22 22 23 15 15 19 19 25 15 16 16 18 17 17 17 19 19 27 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 25 26 26 22 18 22 22 19 27 28 27 28 28 137.5722 103.6791 118.5006 102.1872 114.5091 111.395 110.2861 111.3531 107.1478 121.6891 114.0177 108.0254 109.0965 108.8626 109.7881 106.7886 107.1702 113.5668 109.218 110.3364 110.6375 105.9401 113.7002 108.8065 109.2029 108.4089 109.9482 106.5166 104.3643 125.6637 104.3985 146.2816 111.1896 95.6718 111.2379 88.0546 113.0285 118.4928 117.3843 118.5408 114.8406 91.8254 112.6833 112.7241 115.2988 115.3553 108.3203 112.8603 118.4869 117.5348 118.5465 114.8218 88.923 97.8119 112.1559 112.1591 91.197 115.4066 115.3849 112.9001 112.8849 108.3763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 17 17 18 18 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 17 20 20 21 21 15 15 15 23 23 23 24 24 24 25 25 26 26 15 15 15 16 16 16 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 22 22 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 22 18 22 18 22 19 27 28 19 27 28 19 27 28 16 22 16 22 17 27 28 17 27 28 17 27 14.0346 133.2631 -104.958 -172.1389 -52.9105 68.8684 -3.782 -176.9534 -123.3107 6.707 136.839 -173.1807 51.9536 -178.0286 -47.8966 2.0836 -38.682 82.4636 -161.8084 -160.8429 -39.6973 76.0307 80.3402 -158.5143 -42.7862 17.1413 139.2563 -102.751 58.4666 -62.4526 -178.342 -62.2127 176.8681 60.9788 -178.7839 60.2969 -55.5924 -43.0087 78.133 -165.7919 -167.1202 -45.9785 70.0966 75.9717 -162.8866 -46.8115 -38.5169 100.0823 -176.6554 -38.0563 67.9455 -153.4553 -179.9511 61.5775 -61.4058 -52.6726 -171.144 65.8726 52.6575 -65.8139 171.2027 -0.0134 -118.4848 118.5318 38.2372 -100.1046 -68.1954 153.4627 176.445 38.1031 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2.515663 1.543909 2.515726 1.544452 3.522314 2.735829 0.000000 3.704861 3.601458 4.786259 5.052452 2.958012 3.765294 6.059103 6.091563 5.180446 5.549646 6.922082 6.428092 6.306537 7.059823 2.217294 3.490801 1.098691 2.861635 2.985269 4.369972 3.825098 2.245117 0.000000 3.704143 3.516245 4.799880 5.066553 3.275199 3.159111 6.050425 5.920869 5.553927 5.427996 6.750757 6.694832 5.816059 6.956263 2.217787 2.862705 1.098678 3.490428 2.985938 3.857306 2.683996 2.245780 1.781311 0.000000 2.960795 4.227836 2.940491 5.194229 4.386053 4.786523 4.326808 5.330874 5.230519 6.201307 4.837703 4.528520 5.670920 6.278519 2.185660 2.552120 3.501626 1.097625 2.219217 2.368783 3.645683 3.523699 3.854899 4.368230 0.000000 3.668840 4.455793 4.150338 5.618806 4.151690 5.025713 5.523005 6.215882 5.507134 6.496599 6.258366 5.631724 6.634724 7.154622 2.249343 3.247496 2.748171 1.094580 2.228183 3.645664 4.170754 2.736219 2.682882 3.824805 1.847053 0.000000 5.226016 5.596401 6.004461 7.139772 5.439000 5.370886 7.453480 7.739165 7.550367 7.687873 7.983500 8.055171 7.621674 8.828902 2.999118 2.847128 2.246023 3.478305 2.216170 3.883735 2.661987 1.098209 3.057232 2.485573 4.395192 3.810151 0.000000 5.225900 5.649482 5.993064 7.128864 5.253219 5.747520 7.459896 7.869706 7.279141 7.773244 8.128323 7.834266 8.001430 8.909862 2.998524 3.478119 2.245740 2.847066 2.215960 4.393367 3.809718 1.098177 2.484209 3.057489 3.885578 2.662255 1.781144 0.000000 C12H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;5;6;9;10;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,-.0646,-.0952;1.3089,1.3435,.0223;1.4528,-1.1741,-.1241;2.8463,1.2675,-.2414;.8297,2.019,-.7041;1.0931,1.7418,1.0286;2.9457,-1.3151,-.1078;3.5285,.0379,.3824;3.0048,1.2478,-1.333;3.3221,2.1879,.1327;3.3033,-2.1395,.5295;3.3,-1.5447,-1.1276;3.418,.088,1.4796;4.6106,.0789,.1742;-1.3987,.0219,-.0169;-1.7688,-.8771,1.1418;-2.2541,1.3125,-.0193;-1.8476,-.9344,-1.0974;-2.782,-.8287,.0545;-1.1406,-1.7743,1.2065;-2.0118,-.4155,2.1041;-3.5663,.5018,.0482;-2.1175,1.9096,-.9314;-2.0536,1.9562,.8482;-1.2192,-1.8321,-1.1603;-2.1587,-.5227,-2.0627;-4.165,.6493,.9569;-4.2278,.6035,-.8225; 2.2893823 0.5038827 0.4537848 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 0.6388 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.20D+02 7.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.28D+01 8.38D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.67D+00 3.22D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.45D-02 2.20D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.79D-04 1.64D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.64D-06 1.87D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.07D-08 1.68D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.25D-10 1.20D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-12 9.02D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.16D-14 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.663 -7.921 118.501 -3.692 1.871 99.289 193.559 -9.236 140.446 -5.882 3.046 118.831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H H C C H H H H H H C C C C C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 1 1 1 1 -0.20300 0.04728 0.34485 -0.02156 -0.00346 -0.00246 0.00612 0.02856 0.00037 0.00022 0.00361 0.00162 -0.00057 0.00232 -0.00297 0.00063 -0.02646 0.00004 -0.22185 -0.00166 0.00028 0.01529 0.00004 -0.00003 -0.00172 0.00032 -0.00084 -0.00095 -114.10809 26.57731 193.84080 -12.11631 -7.72633 -5.49518 3.44071 16.05419 0.81621 0.49871 8.07106 3.61717 -1.27977 5.19529 -1.67097 0.35452 -14.87139 0.02293 -124.70072 -3.70852 0.62250 8.59519 0.07858 -0.07721 -3.85465 0.72383 -1.87320 -2.11841 -40.71660 9.48344 69.16722 -4.32340 -2.75695 -1.96082 1.22773 5.72854 0.29124 0.17795 2.87996 1.29070 -0.45665 1.85381 -0.59624 0.12650 -5.30648 0.00818 -44.49632 -1.32329 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-0.002225 -0.000227 -0.005205 -0.000977 0.003605 -0.002825 -0.154086 0.013045 0.013781 0.010815 0.293041 0.001458 -0.002962 0.002096 -0.001418 -0.000887 0.000584 -0.007224 0.005597 0.000734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.059022 0.022223 0.444660 0.001103 -0.002000 -0.001563 0.023475 0.030308 0.000868 -0.000372 -0.006979 0.000732 0.003402 0.002122 0.013087 -0.020037 -0.031247 -0.015988 -0.447587 0.005605 -0.003615 -0.000879 -0.003927 -0.004409 0.008973 -0.001110 0.003998 0.003699 -0.012745 0.002112 0.058692 0.006677 0.002306 -0.001599 0.003929 0.011529 0.000920 -0.000056 0.006882 -0.008131 0.001608 -0.001083 -0.025381 -0.009577 0.007594 0.018556 0.124475 -0.008924 -0.005908 -0.000748 0.002234 -0.000525 0.004928 0.006407 0.000463 -0.002371 0.024974 0.009735 0.069618 0.000824 -0.000862 0.000304 -0.001075 0.018936 -0.001631 -0.000577 -0.002536 0.001603 0.003798 0.001366 0.002539 -0.000454 0.002773 0.001174 0.090559 0.002081 -0.004356 0.007097 -0.000078 -0.000742 -0.002578 0.000842 -0.002725 0.007592 0.9941 0.1039 0.03 -0.0179 -0.1155 0.9931 -0.1067 0.9878 0.113 -0.3 0.0335 0.2665 -40.258 4.495 35.763 -14.365 1.604 12.761 -13.429 1.499 11.929 1 C 13 0.4692 -0.2769 0.8386 0.8242 -0.2037 -0.5284 0.3171 0.9391 0.1326 -0.0262 -0.0237 0.0499 -3.512 -3.178 6.69 -1.253 -1.134 2.387 -1.171 -1.06 2.231 2 C 13 0.8234 -0.5658 -0.043 -0.0326 -0.1228 0.9919 0.5665 0.8154 0.1195 -0.3862 -0.1887 0.5749 -51.819 -25.321 77.14 -18.49 -9.035 27.525 -17.285 -8.446 25.731 3 C 13 0.9768 -0.0237 -0.2129 0.2064 -0.1628 0.9648 0.0575 0.9864 0.1542 -0.0234 0.0085 0.0149 -3.137 1.134 2.003 -1.119 0.405 0.715 -1.046 0.378 0.668 4 C 13 0.7281 0.5757 -0.3721 -0.194 0.6937 0.6936 0.6574 -0.4328 0.6168 -0.0026 -0.001 0.0036 -1.407 -0.516 1.923 -0.502 -0.184 0.686 -0.469 -0.172 0.641 5 H 1 0.8855 0.4019 0.2332 -0.2937 0.8731 -0.3892 -0.36 0.2761 0.8911 -0.0033 3.0E-4 0.003 -1.769 0.183 1.585 -0.631 0.065 0.566 -0.59 0.061 0.529 6 H 1 -0.2867 0.857 0.4281 0.09 -0.4208 0.9027 0.9538 0.2973 0.0435 -0.0297 -0.0241 0.0538 -3.99 -3.229 7.219 -1.424 -1.152 2.576 -1.331 -1.077 2.408 7 C 13 0.8771 -0.4149 -0.2419 0.0712 -0.3857 0.9199 0.475 0.824 0.3088 -0.0266 -0.0243 0.051 -3.572 -3.267 6.84 -1.275 -1.166 2.441 -1.192 -1.09 2.281 8 C 13 -0.5843 0.2371 0.7762 0.8053 0.051 0.5906 0.1004 0.9702 -0.2207 -0.0034 -0.0011 0.0045 -1.822 -0.593 2.415 -0.65 -0.212 0.862 -0.608 -0.198 0.806 9 H 1 0.9793 0.1551 0.1299 -0.1673 0.2598 0.9511 -0.1138 0.9531 -0.2803 -0.0013 -4.0E-4 0.0017 -0.713 -0.2 0.913 -0.254 -0.071 0.326 -0.238 -0.067 0.304 10 H 1 -0.4355 -0.1653 0.8849 0.2832 0.9079 0.309 0.8545 -0.3852 0.3486 -0.0081 -0.0063 0.0145 -4.332 -3.387 7.719 -1.546 -1.209 2.754 -1.445 -1.13 2.575 11 H 1 -0.3153 0.7813 -0.5386 0.4092 0.6241 0.6657 0.8562 -0.0105 -0.5165 -0.0081 -0.0045 0.0125 -4.302 -2.386 6.688 -1.535 -0.851 2.387 -1.435 -0.796 2.231 12 H 1 -0.6831 0.7089 -0.1756 0.6506 0.4813 -0.5874 0.3319 0.5155 0.79 -0.0055 -0.0013 0.0068 -2.919 -0.687 3.606 -1.042 -0.245 1.287 -0.974 -0.229 1.203 13 H 1 0.2468 -0.5691 0.7844 -0.1924 0.7645 0.6152 0.9498 0.3027 -0.0792 -0.0042 -8.0E-4 0.0049 -2.218 -0.421 2.639 -0.791 -0.15 0.942 -0.74 -0.14 0.88 14 H 1 -0.0406 0.9584 -0.2825 0.0435 0.2841 0.9578 0.9982 0.0266 -0.0532 -0.1663 -0.1545 0.3208 -22.322 -20.73 43.053 -7.965 -7.397 15.362 -7.446 -6.915 14.361 15 C 13 0.9055 0.3833 0.1822 0.0052 -0.4393 0.8983 -0.4244 0.8124 0.3998 -0.0355 0.0132 0.0223 -4.764 1.773 2.991 -1.7 0.633 1.067 -1.589 0.591 0.998 16 C 13 0.8297 0.5404 -0.1397 0.0366 0.1971 0.9797 -0.557 0.818 -0.1437 -0.0421 0.0146 0.0274 -5.643 1.962 3.681 -2.013 0.7 1.313 -1.882 0.654 1.228 17 C 13 0.8933 0.2826 -0.3495 0.0787 0.6673 0.7407 -0.4425 0.6891 -0.5738 -0.0376 0.0138 0.0237 -5.04 1.858 3.182 -1.798 0.663 1.136 -1.681 0.62 1.062 18 C 13 0.7953 0.584 -0.1626 0.0336 0.2254 0.9737 -0.6053 0.7798 -0.1596 -0.6409 0.3183 0.3226 -86.009 42.712 43.296 -30.69 15.241 15.449 -28.689 14.247 14.442 19 C 13 0.766 -0.3571 0.5346 0.0631 0.8693 0.4903 -0.6398 -0.3418 0.6884 -0.0127 0.004 0.0087 -6.786 2.134 4.652 -2.421 0.762 1.66 -2.264 0.712 1.552 20 H 1 0.5215 0.4454 0.7278 1.0E-4 0.8529 -0.522 0.8533 -0.2723 -0.4448 -0.0099 0.0042 0.0057 -5.261 2.218 3.044 -1.877 0.791 1.086 -1.755 0.74 1.015 21 H 1 0.0127 0.9751 -0.2213 0.0424 0.2206 0.9744 0.999 -0.0218 -0.0386 -0.0291 0.0037 0.0255 -3.91 0.492 3.417 -1.395 0.176 1.219 -1.304 0.164 1.14 22 C 13 0.7397 0.43 -0.5177 0.3093 0.466 0.8289 -0.5977 0.7733 -0.2117 -0.0045 -6.0E-4 0.0052 -2.425 -0.335 2.76 -0.865 -0.12 0.985 -0.809 -0.112 0.921 23 H 1 0.7619 0.5994 0.2455 -0.2217 -0.1148 0.9683 -0.6086 0.7922 -0.0454 -0.0043 -7.0E-4 0.005 -2.31 -0.362 2.672 -0.824 -0.129 0.954 -0.771 -0.121 0.891 24 H 1 0.649 -0.6471 -0.4001 0.0777 -0.4667 0.881 0.7568 0.6028 0.2526 -0.0116 0.0024 0.0092 -6.179 1.272 4.907 -2.205 0.454 1.751 -2.061 0.424 1.637 25 H 1 -0.4287 -0.0863 0.8993 0.191 0.9643 0.1836 0.883 -0.2505 0.3969 -0.0104 0.0039 0.0065 -5.527 2.06 3.468 -1.972 0.735 1.237 -1.844 0.687 1.157 26 H 1 -0.2511 0.9545 0.1608 0.9405 0.2013 0.2738 -0.2289 -0.22 0.9483 -0.0113 0.0052 0.0061 -6.03 2.766 3.264 -2.152 0.987 1.165 -2.011 0.923 1.089 27 H 1 1.43891748e-01 6.64803022e-01 2.39314561e-02 2.09662990e+02 -7.92116305e+00 1.18500694e+02 -3.69177434e+00 1.87129139e+00 9.92891533e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 1 1 1 1 0.027727176 0.000526445 0.000965363 -0.000004931 0.000001432 -0.000001330 -0.000003649 -0.000000277 0.000000303 0.000000201 0.000000273 0.000000808 0.000000257 0.000000569 -0.000000213 -0.000000010 -0.000000213 -0.000000058 0.000000604 0.000001825 0.000001278 0.000001357 0.000000703 0.000000106 -0.000000632 0.000001025 -0.000000289 -0.000000713 0.000000781 0.000000006 0.000001017 0.000000412 0.000001029 -0.000000179 0.000001481 0.000000604 0.000000150 0.000000510 0.000000903 -0.000000102 0.000001171 0.000000868 -0.027727908 -0.000527383 -0.000966404 0.000000978 -0.000003121 -0.000000749 0.000000156 -0.000000482 0.000000371 -0.000000790 -0.000002932 0.000002734 0.000009054 0.000002788 0.000000255 0.000000935 -0.000000901 -0.000000379 0.000000201 -0.000001070 -0.000000166 -0.000000963 -0.000000062 -0.000000813 -0.000000511 0.000000237 -0.000001165 -0.000001006 -0.000000455 -0.000000977 0.000000807 -0.000000372 0.000000269 -0.000000064 -0.000000305 -0.000000308 -0.000000742 -0.000000984 -0.000001142 -0.000000694 -0.000001093 -0.000000905 0.027727908 0.004281820 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.6115 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.23D+02 8.01D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.40D+01 8.43D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.72D+00 3.32D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.57D-02 2.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.94D-04 1.67D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.78D-06 1.93D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.18D-08 1.73D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.33D-10 1.24D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.46D-12 9.11D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.18D-14 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5836 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.25D+02 8.15D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.52D+01 8.44D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.78D+00 3.41D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D-02 2.23D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.09D-04 1.71D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.91D-06 1.99D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.27D-08 1.77D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.42D-10 1.27D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.50D-12 9.14D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D-14 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5557 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.28D+02 8.28D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.64D+01 8.41D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.83D+00 3.50D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.78D-02 2.34D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.23D-04 1.75D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.03D-06 2.03D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.35D-08 1.79D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.49D-10 1.30D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D-12 9.04D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.22D-14 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5281 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.30D+02 8.41D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.75D+01 8.35D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.88D+00 3.59D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-02 2.50D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.36D-04 1.80D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.14D-06 2.07D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.42D-08 1.80D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.56D-10 1.31D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.56D-12 8.95D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.23D-14 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5012 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.32D+02 8.54D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.85D+01 8.25D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.93D+00 3.67D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.96D-02 2.62D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.48D-04 1.84D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.25D-06 2.10D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.48D-08 1.80D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.63D-10 1.32D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.58D-12 8.79D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.23D-14 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 9.37D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4752 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D+02 8.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.95D+01 8.45D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.97D+00 3.74D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.04D-02 2.71D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.60D-04 1.87D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.35D-06 2.12D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.54D-08 1.80D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.68D-10 1.32D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.61D-12 9.05D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4499 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.36D+02 8.79D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.05D+01 8.64D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.01D+00 3.81D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.12D-02 2.77D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.71D-04 1.90D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.44D-06 2.13D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.59D-08 1.78D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.74D-10 1.32D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.62D-12 9.12D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4255 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.38D+02 8.90D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.14D+01 8.71D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.05D+00 3.88D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.19D-02 2.86D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-04 1.92D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.53D-06 2.14D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.63D-08 1.76D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.79D-10 1.36D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.63D-12 9.34D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 7.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4018 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.40D+02 9.02D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.22D+01 8.71D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.09D+00 3.94D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.27D-02 2.93D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.91D-04 1.96D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.62D-06 2.14D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.68D-08 1.72D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.84D-10 1.43D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.64D-12 9.50D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.24D-14 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3790 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.42D+02 9.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.30D+01 8.75D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.12D+00 3.99D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.34D-02 2.99D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.00D-04 2.02D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.71D-06 2.14D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.72D-08 1.66D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.89D-10 1.49D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.66D-12 9.61D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-14 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.63D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3573 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.44D+02 9.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.38D+01 8.80D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D+00 4.05D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.41D-02 3.03D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.10D-04 2.08D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.80D-06 2.13D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.77D-08 1.60D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.94D-10 1.54D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.68D-12 9.62D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.26D-14 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3366 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.46D+02 9.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.45D+01 8.81D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D+00 4.10D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.48D-02 3.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.19D-04 2.15D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.89D-06 2.10D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.82D-08 1.53D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.99D-10 1.60D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.70D-12 9.66D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.27D-14 8.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3171 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.48D+02 9.42D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.52D+01 8.80D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.21D+00 4.14D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.55D-02 3.07D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.29D-04 2.22D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.99D-06 2.08D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-08 1.47D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.04D-10 1.65D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.72D-12 9.68D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D-14 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2987 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.49D+02 9.51D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.58D+01 8.75D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.23D+00 4.18D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.61D-02 3.08D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.38D-04 2.30D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.09D-06 2.10D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.92D-08 1.56D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.09D-10 1.70D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.74D-12 9.85D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D-14 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2813 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.51D+02 9.59D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.65D+01 8.68D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.26D+00 4.21D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.67D-02 3.07D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.46D-04 2.38D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.19D-06 2.12D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.97D-08 1.65D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.14D-10 1.74D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.77D-12 9.99D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.29D-14 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 9.27D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2650 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.52D+02 9.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.71D+01 8.59D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.28D+00 4.24D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.72D-02 3.05D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.54D-04 2.47D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.28D-06 2.14D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.02D-08 1.74D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.19D-10 1.80D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.80D-12 1.02D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.31D-14 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2495 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.54D+02 9.75D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.76D+01 8.62D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.30D+00 4.26D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.77D-02 3.03D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.62D-04 2.55D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.38D-06 2.17D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.08D-08 1.81D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.23D-10 1.85D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.83D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.32D-14 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2346 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.55D+02 9.82D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D+01 9.10D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.31D+00 4.27D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-02 2.99D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.69D-04 2.63D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.47D-06 2.34D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.13D-08 1.87D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.27D-10 1.90D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.85D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D-14 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 7.05D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2203 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.57D+02 9.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.87D+01 9.57D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.32D+00 4.28D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.84D-02 2.94D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.75D-04 2.71D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.55D-06 2.44D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.18D-08 1.91D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.31D-10 1.94D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.88D-12 1.03D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.36D-14 8.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.11D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2062 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.58D+02 9.94D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.91D+01 1.00D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D+00 4.28D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.88D-02 2.88D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.81D-04 2.80D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.64D-06 2.51D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.23D-08 1.94D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.35D-10 1.97D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.92D-12 1.04D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.39D-14 8.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.38D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1925 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.60D+02 1.00D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.96D+01 1.04D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.35D+00 4.28D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.91D-02 2.86D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.87D-04 2.88D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.73D-06 2.55D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.29D-08 1.94D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.40D-10 2.02D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.96D-12 1.06D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-14 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1778 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.61D+02 1.00D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.01D+01 1.09D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.35D+00 4.26D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.95D-02 2.89D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.93D-04 2.96D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.82D-06 2.57D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.36D-08 1.91D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D-10 2.06D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.46D-14 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1623 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D+02 1.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.06D+01 1.12D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.36D+00 4.24D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.97D-02 2.89D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.98D-04 3.05D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.92D-06 2.59D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.43D-08 1.83D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.52D-10 2.11D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.52D-14 9.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1459 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.64D+02 1.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.10D+01 1.15D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.36D+00 4.20D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.99D-02 2.87D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.02D-04 3.13D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 6.02D-06 2.59D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.51D-08 1.71D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.59D-10 2.15D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.57D-14 9.94D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1290 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D+02 1.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.15D+01 1.18D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.35D+00 4.14D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.99D-02 2.81D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.04D-04 3.21D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 6.11D-06 2.57D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.59D-08 1.71D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.65D-10 2.19D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.21D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.62D-14 1.03D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1117 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.66D+02 1.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.19D+01 1.19D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.33D+00 4.05D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.96D-02 2.72D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.03D-04 3.26D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 6.18D-06 2.58D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.63D-08 1.79D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D-10 2.19D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.26D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.66D-14 1.05D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.41D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0947 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.68D+02 1.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.22D+01 1.20D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.30D+00 3.91D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.90D-02 2.64D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.98D-04 3.29D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 6.20D-06 2.64D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.64D-08 1.84D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D-10 2.17D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.30D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.71D-14 1.06D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0782 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.69D+02 1.00D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.25D+01 1.19D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.25D+00 3.73D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.80D-02 2.81D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.88D-04 3.28D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 6.20D-06 2.69D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.67D-08 1.92D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.68D-10 2.18D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.77D-14 1.06D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.48D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0622 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.69D+02 9.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.26D+01 1.16D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.19D+00 3.47D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.67D-02 3.02D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.73D-04 3.24D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 6.14D-06 2.71D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.67D-08 1.98D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.66D-10 2.16D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.36D-12 1.20D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.83D-14 1.06D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.54D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.57D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0466 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.70D+02 9.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.27D+01 1.11D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D+00 3.11D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.49D-02 3.30D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.49D-04 3.15D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.98D-06 2.69D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.61D-08 2.01D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.59D-10 2.10D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.37D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.89D-14 1.06D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.61D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0312 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.70D+02 9.74D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.26D+01 1.04D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.99D+00 3.25D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D-02 3.67D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.14D-04 2.98D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.66D-06 2.67D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.44D-08 2.00D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.45D-10 1.98D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.32D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.96D-14 1.07D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.68D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.76D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0161 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.71D+02 9.53D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.25D+01 9.07D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+00 3.42D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.83D-02 4.16D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.58D-04 2.63D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.97D-06 2.68D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.09D-08 1.94D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.17D-10 1.74D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-12 1.13D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.01D-14 1.04D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.78D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.93D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0019 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.71D+02 9.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.22D+01 7.91D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.50D+00 2.59D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D-02 3.40D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.34D-04 1.82D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.07D-06 2.39D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.75D-08 1.75D-05. 39 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.27D-10 1.32D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.61D-12 9.63D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.80D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.11D-13 Solved reduced A of dimension 634 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.71D+02 8.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.20D+01 7.93D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D+00 1.04D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-02 1.10D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.19D-05 7.27D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.21D-07 6.70D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D-09 3.27D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 9.96D-12 2.40D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.37D-14 7.73D-08. 1 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.15D-15 5.92D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.67D+02 8.77D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 5.09D+01 7.81D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.39D+00 1.04D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.47D-02 1.12D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 8.99D-05 7.18D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.11D-07 6.64D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D-09 4.95D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.64D-11 7.32D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.35D-13 1.09D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.02D-15 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.64D+02 8.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.98D+01 7.68D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.36D+00 1.04D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D-02 1.13D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 8.79D-05 7.09D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.02D-07 6.60D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.68D-09 1.25D-05. 26 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.93D-11 6.97D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D-13 1.01D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.72D-15 9.86D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 7.95D-17 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 611 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.60D+02 8.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.88D+01 7.55D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.33D+00 1.03D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-02 1.13D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 8.60D-05 6.99D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.93D-07 6.50D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.27D-09 5.99D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.30D-11 1.29D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.63D-13 6.68D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.39D-15 2.96D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.80D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.91D-15 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.57D+02 8.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.77D+01 7.40D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.30D+00 1.03D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-02 1.13D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 8.42D-05 6.89D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.84D-07 6.43D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.28D-09 7.52D-06. 22 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.69D-11 5.29D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.78D-13 1.19D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 4.48D-15 1.22D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 5.50D-17 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.53D+02 8.40D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.68D+01 7.25D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.27D+00 1.03D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D-02 1.14D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 8.25D-05 6.79D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.75D-07 6.34D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.12D-09 3.01D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.32D-11 9.33D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.05D-13 7.17D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.10D-15 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 601 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.50D+02 8.31D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.58D+01 7.09D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D+00 1.02D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.31D-02 1.15D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 8.09D-05 6.69D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.68D-07 6.25D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.07D-09 2.88D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 9.21D-12 4.99D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 9.69D-14 6.45D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.04D-15 8.35D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 4.92D-17 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.47D+02 8.22D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.49D+01 6.92D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.22D+00 1.02D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D-02 1.16D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 7.93D-05 6.59D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.60D-07 6.16D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.03D-09 2.81D-06. 22 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 8.50D-12 2.06D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-14 3.35D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 4.58D-16 6.00D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 3.43D-17 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.44D+02 8.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.40D+01 6.75D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.02D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-02 1.17D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 7.78D-05 6.50D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.53D-07 6.08D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.00D-09 2.78D-06. 22 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 9.21D-12 2.73D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.09D-13 1.13D-07. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 4.71D-15 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 5.84D-15 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.41D+02 8.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.32D+01 6.89D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.17D+00 1.01D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.22D-02 1.18D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 7.64D-05 6.40D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.46D-07 5.99D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.96D-09 2.75D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.03D-11 9.31D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.80D-13 8.31D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.16D-15 4.73D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.96D-17 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.61D-15 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.38D+02 7.97D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.23D+01 7.17D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.15D+00 1.01D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D-02 1.18D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 7.50D-05 6.30D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.39D-07 5.89D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.93D-09 2.71D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 9.21D-12 7.02D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D-13 7.65D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.05D-15 5.96D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 4.42D-17 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.35D+02 7.89D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.15D+01 7.43D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.13D+00 1.01D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.17D-02 1.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 7.37D-05 6.21D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.32D-07 5.80D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.90D-09 2.69D-06. 24 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 8.72D-12 3.04D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 9.77D-14 6.99D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.76D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 609 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.32D+02 7.81D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.07D+01 7.64D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.11D+00 1.01D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.14D-02 1.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 7.24D-05 6.20D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.25D-07 5.70D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.87D-09 2.63D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.14D-11 9.66D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.08D-13 5.27D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.86D-15 2.21D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.14D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.29D+02 7.73D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.99D+01 7.82D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.08D+00 1.00D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.12D-02 1.20D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 7.11D-05 6.43D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.18D-07 5.61D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.84D-09 2.63D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.02D-11 8.81D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.05D-13 3.55D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.63D-15 1.57D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 9.81D-17 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.38D-14 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.26D+02 7.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.92D+01 7.96D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.06D+00 9.98D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.09D-02 1.20D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.98D-05 6.56D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.11D-07 5.51D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.81D-09 2.67D-06. 23 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 8.53D-12 5.01D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 8.87D-14 6.73D-08. 1 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.91D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 609 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.23D+02 7.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.84D+01 8.06D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.04D+00 9.95D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.07D-02 1.20D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.86D-05 6.61D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.04D-07 5.42D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.77D-09 2.68D-06. 25 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 7.85D-12 2.32D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.05D-14 5.46D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.39D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 608 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.21D+02 7.51D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.77D+01 8.12D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.02D+00 9.92D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.05D-02 1.20D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.74D-05 6.61D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.98D-07 5.33D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.75D-09 2.69D-06. 25 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 8.68D-12 4.00D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 8.18D-14 5.92D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.33D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 609 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D+02 7.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.71D+01 8.14D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.00D+00 9.88D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.02D-02 1.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.62D-05 6.57D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.91D-07 5.23D-05. 72 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.72D-09 2.68D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 7.29D-12 2.09D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.89D-14 4.57D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.44D-15 1.54D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 4.22D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 602 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D+02 7.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.64D+01 8.13D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 9.81D-01 9.85D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.00D-02 1.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.50D-05 6.50D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.85D-07 5.13D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.69D-09 2.68D-06. 22 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 7.09D-12 1.97D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.20D-14 4.55D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.74D-15 1.12D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 3.54D-17 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.52D-14 Solved reduced A of dimension 607 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.13D+02 7.30D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.58D+01 8.09D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 9.63D-01 9.81D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 9.83D-03 1.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.40D-05 6.41D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.79D-07 5.04D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.66D-09 2.67D-06. 23 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 7.03D-12 1.93D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.35D-14 4.53D-08. 1 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-15 8.76D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 4.51D-17 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 607 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8422 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197852. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D+02 7.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.52D+01 8.03D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 9.46D-01 9.78D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 9.63D-03 1.18D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.29D-05 6.30D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.73D-07 4.95D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.64D-09 2.67D-06. 22 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.96D-12 1.88D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.77D-14 4.45D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D-15 8.97D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 5.62D-17 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 607 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D+02 7.17D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D+01 7.95D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 9.29D-01 9.75D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 9.44D-03 1.18D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.19D-05 6.17D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D-07 4.85D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.62D-09 2.67D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.90D-12 2.08D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.10D-14 4.33D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.26D-15 9.29D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 6.08D-17 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.06D+02 7.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.41D+01 7.84D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 9.13D-01 9.72D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 9.27D-03 1.17D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.10D-05 6.03D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.62D-07 4.76D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.60D-09 2.69D-06. 24 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 7.63D-12 4.72D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.18D-14 4.43D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.09D-15 1.10D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.87D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 610 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.04D+02 7.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.36D+01 8.02D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.99D-01 9.69D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 9.10D-03 1.17D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 6.01D-05 5.88D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.57D-07 4.68D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.57D-09 2.80D-06. 24 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 7.21D-12 3.99D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.68D-14 3.40D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.93D-16 7.77D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.61D-17 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 609 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D+02 6.99D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.31D+01 8.55D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.84D-01 9.66D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 8.95D-03 1.16D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.92D-05 5.98D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.52D-07 4.75D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D-09 2.90D-06. 23 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.87D-12 3.04D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.41D-14 3.48D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.18D-15 8.51D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.77D-17 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 607 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 2.00D+02 6.93D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.26D+01 9.00D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.71D-01 9.63D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 8.80D-03 1.15D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.84D-05 6.06D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.47D-07 4.80D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D-09 3.00D-06. 24 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.59D-12 1.81D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.51D-14 4.10D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.30D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.53D-15 Solved reduced A of dimension 608 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D+02 6.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.25D+01 9.35D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.57D-01 9.60D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 8.65D-03 1.15D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.76D-05 6.11D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.42D-07 4.83D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-09 3.09D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.46D-12 1.79D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.11D-14 4.65D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 7.54D-16 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.96D+02 6.82D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.27D+01 9.60D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.44D-01 9.57D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 8.51D-03 1.14D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.68D-05 6.14D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.37D-07 4.85D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.50D-09 3.18D-06. 23 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.38D-12 1.78D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 3.83D-14 4.52D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.70D-16 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 608 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.94D+02 6.77D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.30D+01 9.76D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.32D-01 9.53D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 8.37D-03 1.13D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.60D-05 6.13D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.33D-07 4.84D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.48D-09 3.26D-06. 22 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.31D-12 1.76D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D-14 4.18D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.01D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.51D-15 Solved reduced A of dimension 607 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.92D+02 6.72D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.32D+01 9.86D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.19D-01 9.50D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 8.24D-03 1.12D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.53D-05 6.07D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.28D-07 4.87D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.46D-09 3.33D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.26D-12 1.75D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 3.62D-14 3.75D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 4.68D-16 4.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.90D+02 6.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.35D+01 9.89D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.25D-01 9.47D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 8.11D-03 1.11D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.45D-05 6.25D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.23D-07 5.00D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D-09 3.40D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.21D-12 1.73D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 3.66D-14 3.31D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 4.34D-16 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 607 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.88D+02 6.61D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.37D+01 9.88D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.38D-01 9.44D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.99D-03 1.10D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.38D-05 6.45D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.19D-07 5.12D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D-09 3.47D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.45D-12 3.51D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.49D-14 3.50D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.36D-16 5.21D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.12D-17 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.86D+02 6.56D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.40D+01 9.81D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.51D-01 9.40D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.87D-03 1.09D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.30D-05 6.64D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.15D-07 5.22D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.41D-09 3.52D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.34D-12 3.30D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.45D-14 3.96D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.64D-16 5.92D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-17 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 605 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.84D+02 6.51D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.42D+01 9.69D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.63D-01 9.37D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.76D-03 1.08D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.23D-05 6.81D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.10D-07 5.32D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.39D-09 3.56D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.22D-12 3.02D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.39D-14 4.47D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.19D-16 7.29D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.83D+02 6.47D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.45D+01 9.51D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.76D-01 9.33D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.66D-03 1.07D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.17D-05 6.98D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.06D-07 5.40D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D-09 3.60D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.13D-12 2.68D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.05D-14 4.41D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 4.38D-16 5.02D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.41D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.47D-15 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+02 6.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D+01 9.38D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.83D-01 9.31D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.59D-03 1.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.13D-05 7.07D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.04D-07 5.45D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-09 3.61D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.05D-12 2.44D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.50D-14 3.85D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.36D-16 7.28D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 3.56D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 605 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+02 6.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D+01 9.37D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.83D-01 9.31D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.59D-03 1.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.12D-05 7.07D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.04D-07 5.45D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-09 3.62D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.04D-12 2.42D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.48D-14 3.84D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.38D-16 7.31D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 3.56D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 605 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+02 6.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D+01 9.36D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.84D-01 9.31D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.59D-03 1.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.12D-05 7.08D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.03D-07 5.46D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-09 3.62D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.03D-12 2.39D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.45D-14 3.81D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.41D-16 7.36D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 3.56D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 605 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+02 6.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D+01 9.36D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.84D-01 9.31D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.59D-03 1.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.12D-05 7.08D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.03D-07 5.46D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-09 3.62D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.04D-12 2.39D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.45D-14 3.81D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.41D-16 7.35D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 3.56D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 605 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -465.976642206793 -466.053196109624 -0.076553902831 -466.147535919669 -0.094339810044 -466.166835735579 -0.019299815910 -466.171210099143 -0.004374363565 -466.174570325360 -0.003360226217 -466.176083902864 -0.001513577504 -466.176871662153 -0.000787759288 -466.177965713504 -0.001094051351 -466.178488593694 -0.000522880190 -466.178686218331 -0.000197624637 -466.178797971544 -0.000111753213 -466.178849347643 -0.000051376099 -466.178859823774 -0.000010476131 -466.178861789670 -0.000001965896 -466.178862090197 -0.000000300527 -466.178862148326 -0.000000058129 -466.178862165016 -0.000000016689 -466.178862167063 -0.000000002047 -466.178862167377 -0.000000000314 -466.178862167423 -0.000000000046 -466.178862167431 -0.000000000008 -466.178862167 22 0.0000 4.605811228051e+02 -2.423015422782e+03 8.230928310558e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719321234 LenY= 68719253193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+02 6.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D+01 9.36D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.84D-01 9.31D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.59D-03 1.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.12D-05 7.08D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.03D-07 5.45D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-09 3.62D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 6.04D-12 2.40D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.46D-14 3.82D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.41D-16 7.35D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 3.56D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.03D-15 Solved reduced A of dimension 605 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.61 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -466.1788622 0. 0. 0. 7.555E-9 1.909E-7 0.2458997 0.2571072 -465.921755 -465.9208108 -465.9714168 C01 [X(C12H16)] 0.3292081 -0.9281726 -0.021302 1.144231 0.2096711 0.0568713 -0.8574001 0.2612991 -0.0032769 0.0621871 -0.0000992 -0.118152 -0.2187281 -0.1390517 -0.0187286 0.1592336 0.3240216 0.0048668 -0.0622891 -0.022084 0.204395 -0.4049014 -0.2967907 0.009432 1.2429247 -0.8692596 -0.0121656 -0.0014025 -0.0358441 -0.2332056 0.2258391 0.0671481 0.0006459 -0.1716514 -0.061546 -0.0326701 0.0562147 0.0220468 0.1176551 0.017639 0.0710205 0.0543669 0.0434029 -0.0466701 -0.0405902 0.0533494 -0.0970482 -0.0160876 0.0207685 -0.0026696 -0.0367363 -0.0018706 -0.0460808 0.0369118 -0.0394507 0.1023659 -0.0686342 0.5655418 -0.0729768 -0.0396174 -0.5450813 0.3743933 0.0137395 0.0006525 0.0317011 0.1715903 -0.124712 0.0652745 0.0262036 0.1622124 0.0373537 -0.0064436 -0.0378766 -0.0059084 0.1044179 -0.0089731 0.0127003 -0.0071947 0.0398559 0.0413107 0.0286061 -0.0532454 -0.0247656 -0.1393217 -0.0875479 -0.110462 0.0070905 -0.0801178 -0.1091942 0.0193589 0.0123401 0.0365609 0.0518413 -0.0243759 0.0402149 0.0378429 0.0673789 -0.0801667 -0.0677416 0.1008647 -0.1151351 -0.0058246 -0.0679293 0.0523152 -0.0397551 -0.0094764 0.0286779 0.0362131 -0.0859018 0.0923522 -0.0845693 0.0602429 0.006723 -0.0398197 -0.0076291 -0.0079974 0.0225865 0.032701 0.0182103 -0.1477469 -0.2333389 0.0064759 -0.005036 -0.0737851 0.0410233 -0.0001315 -0.0081942 -0.0076859 0.0558142 -1.4808142 -0.1451521 -0.0440842 -0.6443897 -0.1603653 -0.0175418 -0.1102373 -0.0079062 -0.1110177 0.5058332 0.0847707 -0.0017292 0.3516973 -0.0137398 0.0737191 0.1814049 -0.0170546 0.1205908 -0.0697268 0.0788591 0.0060727 0.1527076 0.1580689 0.0182456 0.0147944 0.0148962 0.0401093 0.5098424 0.0768672 0.0382239 0.388073 -0.0014297 -0.0831349 -0.0796541 -0.0046989 0.1099915 -0.9782876 -0.1706752 -0.0406979 -0.4866651 -0.039406 -0.0217783 -0.0882668 -0.0124787 0.0382017 0.0033881 0.0843696 0.0526369 0.0286462 -0.0055515 -0.0328038 -0.0376134 0.009857 0.0370356 0.0942415 0.025583 -0.0265194 0.0413129 0.0467782 0.0851674 -0.0232937 0.0302575 -0.0324271 0.4175452 -0.0421153 0.0047664 0.0662896 0.0238644 -0.0025184 0.019193 -0.0066527 0.0686155 0.0738614 -0.023513 -0.0241698 0.0080697 -0.0099948 -0.0577327 -0.0284857 -0.0998768 -0.0560321 0.0711999 -0.0347159 0.0240177 -0.0022737 -0.0431891 0.0583446 0.0347787 0.1003553 -0.0203342 -0.0011107 0.0951832 -0.040023 0.0182051 -0.0069432 0.0234961 0.0405489 -0.0130604 0.0399539 0.0897938 0.0195496 0.0412532 0.0397186 0.0674111 -0.0630689 0.0405857 -0.0084489 -0.0476156 -0.0442881 0.0255903 -0.054206 0.0472809 0.0436087 0.0274208 -0.1162441 0.0409007 -0.040103 -0.0552337 0.0158063 0.0588934 0.0233309 0.0537233 -0.0070778 0.1225404 -0.0207563 -0.0391405 179.9653411|-8.3303918|118.744224|-0.1781175|0.8590132|99.1124284 -0.000000387 0.000000078 0.000000006 0.000000190 -0.000000121 0.000000018 0.000000003 -0.000000380 -0.000000041 0.000000107 -0.000000278 0.000000009 0.000000198 -0.000000097 0.000000032 0.000000173 -0.000000088 0.000000026 -0.000000174 -0.000000262 -0.000000038 -0.000000009 -0.000000353 -0.000000013 0.000000099 -0.000000335 0.000000009 0.000000209 -0.000000345 0.000000028 -0.000000249 -0.000000313 -0.000000053 -0.000000193 -0.000000347 -0.000000041 -0.000000008 -0.000000318 -0.000000011 -0.000000019 -0.000000465 -0.000000017 0.000000263 0.000000225 0.000000024 -0.000000137 0.000000225 -0.000000037 0.000000139 0.000000222 0.000000027 -0.000000162 0.000000196 0.000000003 -0.000000129 0.000000300 -0.000000009 -0.000000176 0.000000169 -0.000000019 -0.000000038 0.000000264 0.000000001 0.000000023 0.000000351 0.000000014 0.000000189 0.000000203 0.000000040 0.000000204 0.000000229 0.000000042 -0.000000187 0.000000136 -0.000000041 -0.000000072 0.000000203 -0.000000007 0.000000078 0.000000464 0.000000026 0.000000064 0.000000437 0.000000023 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;5;6;9;10;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9082,.0981,-.0789;-1.3627,-1.2997,-.0708;-1.4172,1.225,-.0151;-2.8976,-1.1487,-.316;-.9115,-1.9315,-.8524;-1.1565,-1.7845,.8988;-2.9039,1.4168,.0237;-3.5325,.0504,.409;-3.0605,-1.0363,-1.4012;-3.4042,-2.0788,-.0128;-3.2289,2.1998,.7274;-3.2547,1.7395,-.9718;-3.4185,-.0911,1.4978;-4.6163,.0643,.2064;1.3902,-.0755,-.0252;1.7977,.7145,1.1985;2.1989,-1.3911,-.137;1.8679,.9476,-1.0295;2.8034,.7173,.1032;1.2023,1.6252,1.3393;2.0286,.1691,2.1191;3.5396,-.6352,-.0151;2.0367,-1.9083,-1.0927;1.9796,-2.0946,.678;1.2717,1.8691,-1.0158;2.1594,.6037,-2.0269;4.137,-.8758,.8745;4.1928,-.6902,-.8961; Gaussian 16 GINC-MOLSCI-D140-83 FOO I-TS-cyclohexyne ES64L-G16RevC.02 78 C1[X(C12H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;5;6;9;10;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9082,.0981,-.0789;-1.3627,-1.2997,-.0708;-1.4172,1.225,-.0151;-2.8976,-1.1487,-.316;-.9115,-1.9315,-.8524;-1.1565,-1.7845,.8988;-2.9039,1.4168,.0237;-3.5325,.0504,.409;-3.0605,-1.0363,-1.4012;-3.4042,-2.0788,-.0128;-3.2289,2.1998,.7274;-3.2547,1.7395,-.9718;-3.4185,-.0911,1.4978;-4.6163,.0643,.2064;1.3902,-.0755,-.0252;1.7977,.7145,1.1985;2.1989,-1.3911,-.137;1.8679,.9476,-1.0295;2.8034,.7173,.1032;1.2023,1.6252,1.3393;2.0286,.1691,2.1191;3.5396,-.6352,-.0151;2.0367,-1.9083,-1.0927;1.9796,-2.0946,.678;1.2717,1.8691,-1.0158;2.1594,.6037,-2.0269;4.137,-.8758,.8745;4.1928,-.6902,-.8961; I-TS-cyclohexyne Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Structure from the checkpoint file: "I-TS-cyclohexyne.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 22 22 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 22 23 24 19 25 26 22 27 28 1.4699 1.2382 2.3056 1.5616 1.1016 1.1036 1.4996 1.5383 1.1031 1.1017 1.5526 1.1017 1.1037 1.1038 1.1027 1.5126 1.5483 1.5112 1.6255 1.487 1.0972 1.0946 1.5439 1.0987 1.0987 1.487 1.0976 1.0946 1.5445 1.0982 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 17 17 15 15 19 19 20 15 15 15 22 22 23 15 15 19 19 25 15 16 16 18 17 17 17 19 19 27 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 25 26 26 22 18 22 22 19 27 28 27 28 28 137.5722 103.6791 118.5006 102.1872 114.5091 111.395 110.2861 111.3531 107.1478 121.6891 114.0177 108.0254 109.0965 108.8626 109.7881 106.7886 107.1702 113.5668 109.218 110.3364 110.6375 105.9401 113.7002 108.8065 109.2029 108.4089 109.9482 106.5166 104.3643 125.6637 104.3985 146.2816 111.1896 95.6718 111.2379 88.0546 113.0285 118.4928 117.3843 118.5408 114.8406 91.8254 112.6833 112.7241 115.2988 115.3553 108.3203 112.8603 118.4869 117.5348 118.5465 114.8218 88.923 97.8119 112.1559 112.1591 91.197 115.4066 115.3849 112.9001 112.8849 108.3763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 17 17 18 18 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 17 20 20 21 21 15 15 15 23 23 23 24 24 24 25 25 26 26 15 15 15 16 16 16 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 22 22 22 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 22 18 22 18 22 19 27 28 19 27 28 19 27 28 16 22 16 22 17 27 28 17 27 28 17 27 28 14.0346 133.2631 -104.958 -172.1389 -52.9105 68.8684 -3.782 -176.9534 -123.3107 6.707 136.839 -173.1807 51.9536 -178.0286 -47.8966 2.0836 -38.682 82.4636 -161.8084 -160.8429 -39.6973 76.0307 80.3402 -158.5143 -42.7862 17.1413 139.2563 -102.751 58.4666 -62.4526 -178.342 -62.2127 176.8681 60.9788 -178.7839 60.2969 -55.5924 -43.0087 78.133 -165.7919 -167.1202 -45.9785 70.0966 75.9717 -162.8866 -46.8115 -38.5169 100.0823 -176.6554 -38.0563 67.9455 -153.4553 -179.9511 61.5775 -61.4058 -52.6726 -171.144 65.8726 52.6575 -65.8139 171.2027 -0.0134 -118.4848 118.5318 38.2372 -100.1046 -68.1954 153.4627 176.445 38.1031 179.9221 0.0134 -60.3848 -178.22 154.5014 36.6662 0.0141 116.1695 -116.1185 116.2346 -127.61 0.1019 -116.268 -0.1126 127.5994 60.115 177.9478 -154.5437 -36.7109 -0.0134 -118.3516 118.2968 54.4823 -63.8559 172.7925 -54.4407 -172.7789 63.8695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00988 0.00059 0.00315 0.00337 0.00339 0.00402 0.00470 0.00674 0.00997 0.01820 0.02379 0.02503 0.02568 0.02784 0.03002 0.03031 0.03428 0.03434 0.03818 0.03833 0.03847 0.03923 0.04024 0.04288 0.04396 0.04513 0.04708 0.05053 0.05202 0.05430 0.05528 0.05547 0.06140 0.06268 0.06706 0.06786 0.06931 0.07145 0.07242 0.07537 0.08386 0.08885 0.09705 0.10301 0.10352 0.10681 0.14413 0.14470 0.16617 0.19133 0.20143 0.22314 0.24176 0.24505 0.25125 0.25953 0.27200 0.28301 0.30058 0.31654 0.32908 0.33333 0.33397 0.33474 0.33656 0.33816 0.34030 0.34370 0.34399 0.34621 0.34672 0.34843 0.34949 0.35119 0.35138 0.35859 0.35990 0.88869 R3 A31 A29 D67 A32 1 0.94169 -0.07764 -0.07484 0.07067 -0.07030 R19 D51 A17 D48 A2 Angle between quadratic step and forces= 111.48 degrees. 1 2 0.00000356 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.77767 2.33977 4.35689 2.95105 2.08174 2.08542 2.83378 2.90706 2.08464 2.08183 2.93407 2.08198 2.08571 2.08597 2.08376 2.85833 2.92587 2.85566 3.07174 2.80995 2.07334 2.06858 2.91757 2.07622 2.07620 2.80998 2.07421 2.06846 2.91859 2.07531 2.07525 2.40109 1.80954 2.06823 1.78350 1.99856 1.94421 1.92486 1.94348 1.87008 2.12388 1.98998 1.88540 1.90409 1.90001 1.91616 1.86381 1.87047 1.98211 1.90621 1.92573 1.93099 1.84900 1.98444 1.89903 1.90595 1.89209 1.91896 1.85906 1.82150 2.19324 1.82210 2.55310 1.94062 1.66979 1.94147 1.53684 1.97272 2.06809 2.04874 2.06893 2.00435 1.60265 1.96669 1.96741 2.01234 2.01333 1.89055 1.96978 2.06799 2.05137 2.06903 2.00402 1.55200 1.70714 1.95749 1.95755 1.59169 2.01423 2.01385 1.97048 1.97021 1.89152 0.24495 2.32588 -1.83186 -3.00439 -0.92346 1.20198 -0.06601 -3.08842 -2.15218 0.11706 2.38829 -3.02257 0.90676 -3.10719 -0.83595 0.03637 -0.67513 1.43926 -2.82409 -2.80724 -0.69285 1.32699 1.40220 -2.76660 -0.74676 0.29917 2.43048 -1.79334 1.02043 -1.09000 -3.11265 -1.08582 3.08693 1.06428 -3.12037 1.05238 -0.97027 -0.75064 1.36368 -2.89361 -2.91680 -0.80248 1.22342 1.32596 -2.84291 -0.81701 -0.67225 1.74676 -3.08322 -0.66421 1.18587 -2.67830 -3.14074 1.07473 -1.07173 -0.91931 -2.98703 1.14969 0.91905 -1.14867 2.98805 -0.00023 -2.06795 2.06877 0.66737 -1.74716 -1.19023 2.67843 3.07955 0.66503 3.14023 0.00023 -1.05391 -3.11053 2.69656 0.63995 0.00025 2.02754 -2.02665 2.02868 -2.22721 0.00178 -2.02926 -0.00196 2.22703 1.04920 3.10578 -2.69730 -0.64073 -0.00023 -2.06563 2.06467 0.95090 -1.11450 3.01580 -0.95017 -3.01556 1.11473 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.77767 2.33977 4.35687 2.95105 2.08174 2.08542 2.83378 2.90706 2.08464 2.08183 2.93407 2.08198 2.08571 2.08597 2.08376 2.85833 2.92587 2.85567 3.07174 2.80995 2.07334 2.06858 2.91757 2.07622 2.07620 2.80998 2.07421 2.06846 2.91859 2.07531 2.07525 2.40109 1.80954 2.06822 1.78350 1.99856 1.94421 1.92486 1.94348 1.87008 2.12387 1.98998 1.88540 1.90409 1.90001 1.91616 1.86381 1.87047 1.98211 1.90621 1.92573 1.93099 1.84900 1.98444 1.89903 1.90595 1.89209 1.91896 1.85906 1.82150 2.19324 1.82210 2.55310 1.94062 1.66979 1.94147 1.53684 1.97272 2.06809 2.04874 2.06893 2.00435 1.60266 1.96669 1.96741 2.01234 2.01333 1.89055 1.96978 2.06799 2.05137 2.06903 2.00402 1.55200 1.70714 1.95749 1.95755 1.59169 2.01423 2.01385 1.97048 1.97021 1.89152 0.24495 2.32588 -1.83186 -3.00439 -0.92346 1.20198 -0.06601 -3.08842 -2.15218 0.11706 2.38829 -3.02257 0.90676 -3.10718 -0.83595 0.03637 -0.67513 1.43926 -2.82409 -2.80724 -0.69285 1.32699 1.40220 -2.76660 -0.74676 0.29917 2.43048 -1.79334 1.02043 -1.09000 -3.11265 -1.08582 3.08693 1.06428 -3.12037 1.05238 -0.97027 -0.75064 1.36368 -2.89361 -2.91680 -0.80248 1.22342 1.32596 -2.84291 -0.81702 -0.67225 1.74676 -3.08322 -0.66421 1.18587 -2.67830 -3.14074 1.07473 -1.07173 -0.91931 -2.98703 1.14969 0.91905 -1.14867 2.98805 -0.00023 -2.06795 2.06877 0.66737 -1.74715 -1.19024 2.67843 3.07955 0.66503 3.14023 0.00023 -1.05391 -3.11053 2.69656 0.63995 0.00025 2.02754 -2.02665 2.02868 -2.22721 0.00178 -2.02926 -0.00196 2.22703 1.04920 3.10577 -2.69730 -0.64073 -0.00023 -2.06563 2.06467 0.95090 -1.11450 3.01580 -0.95017 -3.01556 1.11473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000018 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES 9.837173e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 22 22 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 22 23 24 19 25 26 22 27 28 1.4699 1.2382 2.3056 1.5616 1.1016 1.1036 1.4996 1.5383 1.1031 1.1017 1.5526 1.1017 1.1037 1.1038 1.1027 1.5126 1.5483 1.5112 1.6255 1.487 1.0972 1.0946 1.5439 1.0987 1.0987 1.487 1.0976 1.0946 1.5445 1.0982 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 17 17 15 15 19 19 20 15 15 15 22 22 23 15 15 19 19 25 15 16 16 18 17 17 17 19 19 27 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 22 22 22 22 22 22 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 25 26 26 22 18 22 22 19 27 28 27 28 28 137.5722 103.6791 118.5006 102.1872 114.5091 111.395 110.2861 111.3531 107.1478 121.6891 114.0177 108.0254 109.0965 108.8626 109.7881 106.7886 107.1702 113.5668 109.218 110.3364 110.6375 105.9401 113.7002 108.8065 109.2029 108.4089 109.9482 106.5166 104.3643 125.6637 104.3985 146.2816 111.1896 95.6718 111.2379 88.0546 113.0285 118.4928 117.3843 118.5408 114.8406 91.8254 112.6833 112.7241 115.2988 115.3553 108.3203 112.8603 118.4869 117.5348 118.5465 114.8218 88.923 97.8119 112.1559 112.1591 91.197 115.4066 115.3849 112.9001 112.8849 108.3763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 17 17 18 18 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 17 20 20 21 21 15 15 15 23 23 23 24 24 24 25 25 26 26 15 15 15 16 16 16 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 22 22 22 22 22 22 22 22 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 25 26 25 26 22 22 18 22 18 22 19 27 28 19 27 28 19 27 28 16 22 16 22 17 27 28 17 27 28 17 27 14.0346 133.2631 -104.958 -172.1389 -52.9105 68.8684 -3.782 -176.9534 -123.3107 6.707 136.839 -173.1807 51.9536 -178.0286 -47.8966 2.0836 -38.682 82.4636 -161.8084 -160.8429 -39.6973 76.0307 80.3402 -158.5143 -42.7862 17.1413 139.2563 -102.751 58.4666 -62.4526 -178.342 -62.2127 176.8681 60.9788 -178.7839 60.2969 -55.5924 -43.0087 78.133 -165.7919 -167.1202 -45.9785 70.0966 75.9717 -162.8866 -46.8115 -38.5169 100.0823 -176.6554 -38.0563 67.9455 -153.4553 -179.9511 61.5775 -61.4058 -52.6726 -171.144 65.8726 52.6575 -65.8139 171.2027 -0.0134 -118.4848 118.5318 38.2372 -100.1046 -68.1954 153.4627 176.445 38.1031 179.9221 0.0134 -60.3848 -178.22 154.5014 36.6662 0.0141 116.1695 -116.1185 116.2346 -127.61 0.1019 -116.268 -0.1126 127.5994 60.115 177.9478 -154.5437 -36.7109 -0.0134 -118.3516 118.2968 54.4823 -63.8559 172.7925 -54.4407 -172.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 248 A 248 412 260 44 44 673.1822128910 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0196061373 0.000000 1.469880 0.000000 1.238152 2.525917 0.000000 2.359742 1.561631 2.813651 0.000000 2.171987 1.101610 3.304575 2.201165 0.000000 2.135849 1.103558 3.156022 2.216196 1.774330 0.000000 2.394248 3.124701 1.499573 2.587921 3.993567 3.750735 0.000000 2.669664 2.600153 2.456441 1.538348 3.519738 3.041734 1.552643 0.000000 2.769107 2.172961 3.120187 1.103144 2.391853 3.078216 2.841294 2.163500 0.000000 3.312593 2.185867 3.855295 1.101656 2.634469 2.443359 3.531399 2.174313 1.769922 0.000000 3.233034 4.045494 2.187155 3.522895 4.993330 4.494298 1.101737 2.193970 3.877114 4.345648 0.000000 2.999582 3.691613 2.134594 2.983157 4.356737 4.507819 1.103713 2.199287 2.815547 3.939683 1.760657 0.000000 2.970457 2.854441 2.833112 2.163293 3.898182 2.888505 2.170635 1.103847 3.070212 2.496591 2.424374 3.078447 0.000000 3.719196 3.538803 3.410361 2.167554 4.339357 3.983465 2.189705 1.102677 2.493289 2.471844 2.599352 2.459312 1.768177 0.000000 2.305566 3.013141 3.094017 4.429564 3.070188 3.203072 4.546324 4.943372 4.756580 5.196070 5.203762 5.075984 5.044174 6.012561 0.000000 3.055125 3.956839 3.474085 5.273618 4.306601 3.880956 4.896853 5.429119 5.781566 6.027399 5.262563 5.593599 5.286576 6.522770 1.512563 0.000000 3.446066 3.563397 4.464885 5.105374 3.236972 3.533540 5.826608 5.935032 5.420841 5.646501 6.565235 6.343486 5.993176 6.977318 1.548306 2.525487 0.000000 3.054823 4.050459 3.449293 5.254841 4.005663 4.508815 4.909144 5.660233 5.325734 6.163422 5.534563 5.183795 5.950835 6.659752 1.511153 2.241255 2.525059 0.000000 3.767273 4.631937 4.252633 6.013194 4.661441 4.751018 5.750566 6.378180 6.302669 6.809220 6.243002 6.237079 6.427327 7.449051 1.625496 1.486959 2.206494 1.486978 0.000000 2.966115 4.138026 2.976012 5.219587 4.682064 4.169428 4.316930 5.075832 5.724202 6.063666 4.509995 5.021949 4.931872 6.129957 2.188605 1.097163 3.503000 2.552115 2.217115 0.000000 3.668986 4.295891 4.188517 5.651020 4.678283 3.930715 5.502537 5.819319 6.304399 6.254099 5.805312 6.319331 5.488661 6.915520 2.250736 1.094646 2.748338 3.247394 2.228154 1.846914 0.000000 4.508279 4.947422 5.294333 6.464597 4.710926 4.920222 6.762483 7.117838 6.755977 7.092233 7.375642 7.260655 7.141438 8.188796 2.221079 2.515663 1.543909 2.515726 1.544452 3.522314 2.735829 0.000000 3.704861 3.601458 4.786259 5.052452 2.958012 3.765294 6.059103 6.091563 5.180446 5.549646 6.922082 6.428092 6.306537 7.059823 2.217294 3.490801 1.098691 2.861635 2.985269 4.369972 3.825098 2.245117 0.000000 3.704143 3.516245 4.799880 5.066553 3.275199 3.159111 6.050425 5.920869 5.553927 5.427996 6.750757 6.694832 5.816059 6.956263 2.217787 2.862705 1.098678 3.490428 2.985938 3.857306 2.683996 2.245780 1.781311 0.000000 2.960795 4.227836 2.940491 5.194229 4.386053 4.786523 4.326808 5.330874 5.230519 6.201307 4.837703 4.528520 5.670920 6.278519 2.185660 2.552120 3.501626 1.097625 2.219217 2.368783 3.645683 3.523699 3.854899 4.368230 0.000000 3.668840 4.455793 4.150338 5.618806 4.151690 5.025713 5.523005 6.215882 5.507134 6.496599 6.258366 5.631724 6.634724 7.154622 2.249343 3.247496 2.748171 1.094580 2.228183 3.645664 4.170754 2.736219 2.682882 3.824805 1.847053 0.000000 5.226016 5.596401 6.004461 7.139772 5.439000 5.370886 7.453480 7.739165 7.550367 7.687873 7.983500 8.055171 7.621674 8.828902 2.999118 2.847128 2.246023 3.478305 2.216170 3.883735 2.661987 1.098209 3.057232 2.485573 4.395192 3.810151 0.000000 5.225900 5.649482 5.993064 7.128864 5.253219 5.747520 7.459896 7.869706 7.279141 7.773244 8.128323 7.834266 8.001430 8.909862 2.998524 3.478119 2.245740 2.847066 2.215960 4.393367 3.809718 1.098177 2.484209 3.057489 3.885578 2.662255 1.781144 0.000000 C12H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;5;6;9;10;11;12;13;14;20;21;23;24;25;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.904,-.0646,-.0952;1.3089,1.3435,.0223;1.4528,-1.1741,-.1241;2.8463,1.2675,-.2414;.8297,2.019,-.7041;1.0931,1.7418,1.0286;2.9457,-1.3151,-.1078;3.5285,.0379,.3824;3.0048,1.2478,-1.333;3.3221,2.1879,.1327;3.3033,-2.1395,.5295;3.3,-1.5447,-1.1276;3.418,.088,1.4796;4.6106,.0789,.1742;-1.3987,.0219,-.0169;-1.7688,-.8771,1.1418;-2.2541,1.3125,-.0193;-1.8476,-.9344,-1.0974;-2.782,-.8287,.0545;-1.1406,-1.7743,1.2065;-2.0118,-.4155,2.1041;-3.5663,.5018,.0482;-2.1175,1.9096,-.9314;-2.0536,1.9562,.8482;-1.2192,-1.8321,-1.1603;-2.1587,-.5227,-2.0627;-4.165,.6493,.9569;-4.2278,.6035,-.8225; 2.2893823 0.5038827 0.4537848 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -466.178862167438 -466.178862167 1 0.0000 4.605811227557e+02 -2.423015421712e+03 8.230928300350e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719321234 LenY= 68719253193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0000 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.06D-14 1.15D-09 XBig12= 1.82D+02 6.43D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D+01 9.36D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 8.84D-01 9.31D-02. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 7.59D-03 1.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.12D-05 7.08D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.03D-07 5.45D-05. 75 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-09 3.61D-06. 17 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 5.99D-12 2.07D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.55D-14 4.83D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.32D-16 7.33D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 3.44D-17 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.95D-15 Solved reduced A of dimension 602 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.61 Bohr**3. 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